oleylamine hydrochloride 20150623 egg.doc

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EPI Suite Results For Oleylamine HCL CAS 41130-29-4

H3C

NHCl

SMILES : CCCCCCCCC=CCCCCCCCCN(CL)

CHEM :Oleylamine HCL

MOL FOR: C18 H36 CL1 N1

MOL WT : 301.95

------------------------------ EPI SUMMARY (v4.11) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

KOWWIN Program (v1.68) Results:

===============================

Log Kow(version 1.68 estimate): 7.41

SMILES : CCCCCCCCC=CCCCCCCCCN(CL)

CHEM :

MOL FOR: C18 H36 CL1 N1

MOL WT : 301.95

-------+-----+--------------------------------------------+---------+--------

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473

Frag | 15 | -CH2- [aliphatic carbon] | 0.4911 | 7.3665

Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672

Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962

Frag | 1 | Halogen {-CL,-Br,-F,-I} [Nitrogen attach] | 0.0001 | 0.0001

Const | | Equation Constant | | 0.2290

-------+-----+--------------------------------------------+---------+--------

Log Kow = 7.4139
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MPBPVP (v1.43) Program Results:

===============================

Experimental Database Structure Match: no data

SMILES : CCCCCCCCC=CCCCCCCCCN(CL)

CHEM :

MOL FOR: C18 H36 CL1 N1

MOL WT : 301.95

------------------------ SUMMARY MPBVP v1.43 --------------------

Boiling Point: 353.88 deg C (Adapted Stein and Brown Method)

Melting Point: 96.96 deg C (Adapted Joback Method)

Melting Point: 92.97 deg C (Gold and Ogle Method)

Mean Melt Pt : 94.96 deg C (Joback; Gold,Ogle Methods)

Selected MP: 94.96 deg C (Mean Value)

Vapor Pressure Estimations (25 deg C):

(Using BP: 353.88 deg C (estimated))

(Using MP: 94.96 deg C (estimated))

VP: 9.95E-006 mm Hg (Antoine Method)

: 0.00133 Pa (Antoine Method)

VP: 2.24E-005 mm Hg (Modified Grain Method)

: 0.00299 Pa (Modified Grain Method)

VP: 4.31E-005 mm Hg (Mackay Method)

: 0.00575 Pa (Mackay Method)

Selected VP: 2.24E-005 mm Hg (Modified Grain Method)

: 0.00299 Pa (Modified Grain Method)

Subcooled liquid VP: 0.000107 mm Hg (25 deg C, Mod-Grain method)

: 0.0142 Pa (25 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------

TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE

-------+-----+--------------------+----------+---------

Group | 1 | -CH3 | 21.98 | 21.98

Group | 15 | -CH2- | 24.22 | 363.30

Group | 2 | =CH- | 27.95 | 55.90

Group | 1 | -Cl | 34.08 | 34.08

Group | 1 | >NH (nonring) | 45.28 | 45.28

* | | Equation Constant | | 198.18

=============+====================+==========+=========

RESULT-uncorr| BOILING POINT in deg Kelvin | 718.72

RESULT- corr | BOILING POINT in deg Kelvin | 627.04

| BOILING POINT in deg C | 353.88

-------------------------------------------------------

-------+-----+--------------------+----------+---------

TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------+----------+---------

Group | 1 | -CH3 | -5.10 | -5.10

Group | 15 | -CH2- | 11.27 | 169.05

Group | 2 | =CH- | 8.73 | 17.46

Group | 1 | -Cl | 13.55 | 13.55

Group | 1 | >NH (nonring) | 52.66 | 52.66

* | | Equation Constant | | 122.50
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=============+====================+==========+=========

RESULT | MELTING POINT in deg Kelvin | 370.12

| MELTING POINT in deg C | 96.96

-------------------------------------------------------

Water Sol from Kow (WSKOW v1.42) Results:

========================================

Water Sol: 0.005575 mg/L

SMILES : CCCCCCCCC=CCCCCCCCCN(CL)

CHEM :

MOL FOR: C18 H36 CL1 N1

MOL WT : 301.95

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow (estimated) : 7.41

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 7.41

Equation Used to Make Water Sol estimate:

Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

(used when Melting Point NOT available)

Correction(s): Value

-------------------- -----

No Applicable Correction Factors

Log Water Solubility (in moles/L) : -7.734

Water Solubility at 25 deg C (mg/L): 0.005575

WATERNT Program (v1.01) Results:

===============================

Water Sol (v1.01 est): 0.057424 mg/L

SMILES : CCCCCCCCC=CCCCCCCCCN(CL)

CHEM :

MOL FOR: C18 H36 CL1 N1

MOL WT : 301.95

-------+-----+--------------------------------------------+----------+---------

TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------------------------------+----------+---------

Frag | 1 | -CH3 [aliphatic carbon] |-0.3213 | -0.3213

Frag | 15 | -CH2- [aliphatic carbon] |-0.5370 | -8.0553

Frag | 2 | =CH- or =C< [olefinc carbon] |-0.3646 | -0.7292

Frag | 1 | -NH- [aliphatic attach] | 2.1357 | 2.1357

Frag | 1 | Halogen {-CL,-Br,-F,-I} [Nitrogen attach] | 0.0000 | 0.0000

Const | | Equation Constant | | 0.2492

-------+-----+--------------------------------------------+----------+---------

Log Water Sol (moles/L) at 25 dec C = -6.7208

Water Solubility (mg/L) at 25 dec C = 0.057424
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ECOSAR Program (v1.11) Results:

===============================

ECOSAR Version 1.11 Results Page

SMILES : CCCCCCCCC=CCCCCCCCCN(CL)

CHEM :

CAS Num:

ChemID1:

MOL FOR: C18 H36 CL1 N1

MOL WT : 301.95

Log Kow: 7.414 (EPISuite Kowwin v1.68 Estimate)

Log Kow: (User Entered)

Log Kow: (PhysProp DB exp value - for comparison only)

Melt Pt: (User Entered for Wat Sol estimate)

Melt Pt: (deg C, PhysProp DB exp value for Wat Sol estimate)

Wat Sol: 0.005575 (mg/L, EPISuite WSKowwin v1.43 Estimate)

Wat Sol: (User Entered)

Wat Sol: (PhysProp DB exp value)

--------------------------------------

Values used to Generate ECOSAR Profile

--------------------------------------

Log Kow: 7.414 (EPISuite Kowwin v1.68 Estimate)

Wat Sol: 0.005575 (mg/L, EPISuite WSKowwin v1.43 Estimate)

--------------------------------------

ECOSAR v1.11 Class-specific Estimations

--------------------------------------

******************************************************************************

| Not Related to an Existing ECOSAR Class Definition |

| |

| Estimates provided below use the Neutral Organics QSAR equations which |

| represent baseline toxicity potential (minimum toxicity) assuming a simple |

| non-polar narcosis model. Without empirical data on structurally similar |

| chemicals, it is uncertain if this substance will present significantly |

| higher toxicity above baseline estimates. |

******************************************************************************

Predicted

ECOSAR Class Organism Duration End Pt mg/L (ppm)

=========================== ================== ======== ====== ==========

Neutral Organics : Fish 96-hr LC50 0.003

Neutral Organics : Daphnid 48-hr LC50 0.003

Neutral Organics : Green Algae 96-hr EC50 0.019 *

Neutral Organics : Fish ChV 0.0006

Neutral Organics : Daphnid ChV 0.00125

Neutral Organics : Green Algae ChV 0.015 *

Neutral Organics : Fish (SW) 96-hr LC50 0.004

Neutral Organics : Mysid 96-hr LC50 8.41e-005

Neutral Organics : Fish (SW) ChV 0.013 *

Neutral Organics : Mysid (SW) ChV 1.46e-006

Neutral Organics : Earthworm 14-day LC50 144.115 *
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Note: * = asterisk designates: Chemical may not be soluble enough to

measure this predicted effect. If the effect level exceeds the

water solubility by 10X, typically no effects at saturation (NES)

are reported.

------------------------------

Class Specific LogKow Cut-Offs

------------------------------

If the log Kow of the chemical is greater than the endpoint specific cut-offs

presented below, then no effects at saturation are expected for those endpoints.

Neutral Organics:

----------------

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50, Mysid LC50)

Maximum LogKow: 6.0 (Earthworm LC50)

Maximum LogKow: 6.4 (Green Algae EC50)

Maximum LogKow: 8.0 (ChV)

HENRYWIN (v3.20) Program Results:

=============================

Bond Est : 1.58E-002 atm-m3/mole (1.60E+003 Pa-m3/mole)

Group Est: Incomplete

SMILES : CCCCCCCCC=CCCCCCCCCN(CL)

CHEM :

MOL FOR: C18 H36 CL1 N1

MOL WT : 301.95

--------------------------- HENRYWIN v3.20 Results --------------------------

----------+---------------------------------------------+---------+----------

CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE

----------+---------------------------------------------+---------+----------

HYDROGEN | 33 Hydrogen to Carbon (aliphatic) Bonds | | -3.9493

HYDROGEN | 2 Hydrogen to Carbon (olefinic) Bonds | | -0.2010

HYDROGEN | 1 Hydrogen to Nitrogen Bonds | | 1.2835

FRAGMENT | 14 C-C | | 1.6283

FRAGMENT | 2 C-Cd | | 0.1269

FRAGMENT | 1 C-N | | 1.3010

FRAGMENT | 1 Cd=Cd | | 0.0000

FRAGMENT | 1 N-CL | ESTIMATE| 0.0000

----------+---------------------------------------------+---------+----------

RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 0.189

----------+---------------------------------------------+---------+----------

HENRYs LAW CONSTANT at 25 deg C = 1.58E-002 atm-m3/mole

= 6.47E-001 unitless

= 1.60E+003 Pa-m3/mole

--------+-----------------------------------------------+------------+--------

| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE

--------+-----------------------------------------------+------------+--------

| 1 CH3 (X) | | -0.62
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| 12 CH2 (C)(C) | | -1.80

| 2 CH2 (C)(Cd) | | -0.46

| 1 CH2 (C)(N) | | -0.08

| 2 CdH (C) | | 0.44

| MISSING Value for: NH (CL)(C)

--------+-----------------------------------------------+------------+--------

RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | INCOMPLETE | -2.52

--------+-----------------------------------------------+------------+--------

For Henry LC Comparison Purposes:

Exper Database: none available

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.596E-003 atm-m3/mole (1.617E+002 Pa-m3/mole)

VP: 2.24E-005 mm Hg (source: MPBPVP)

WS: 0.00558 mg/L (source: WSKOWWIN)

Log Octanol-Air (KOAWIN v1.10) Results:

======================================

Log Koa: 7.600

SMILES : CCCCCCCCC=CCCCCCCCCN(CL)

CHEM :

MOL FOR: C18 H36 CL1 N1

MOL WT : 301.95

--------------------------- KOAWIN v1.10 Results --------------------------

Log Koa (octanol/air) estimate: 7.600

Koa (octanol/air) estimate: 3.979e+007

Using:

Log Kow: 7.41 (KowWin est)

HenryLC: 0.0158 atm-m3/mole (HenryWin est)

Log Kaw: -0.190 (air/water part.coef.)

LogKow : ---- (exp database)

LogKow : 7.41 (KowWin estimate)

Henry LC: --- atm-m3/mole(exp database)

Henry LC: 0.0158 atm-m3/mole (HenryWin bond estimate)

Log Koa (octanol/air) estimate: 7.600 (from KowWin/HenryWin)

BIOWIN (v4.10) Program Results:

==============================

SMILES : CCCCCCCCC=CCCCCCCCCN(CL)

CHEM :

MOL FOR: C18 H36 CL1 N1

MOL WT : 301.95

--------------------------- BIOWIN v4.10 Results ----------------------------

Biowin1 (Linear Model Prediction) : Biodegrades Fast

Biowin2 (Non-Linear Model Prediction): Biodegrades Fast
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Biowin3 (Ultimate Biodegradation Timeframe): Weeks

Biowin4 (Primary Biodegradation Timeframe): Days-Weeks

Biowin5 (MITI Linear Model Prediction) : Biodegrades Fast

Biowin6 (MITI Non-Linear Model Prediction): Biodegrades Fast

Biowin7 (Anaerobic Model Prediction): Biodegrades Fast

Ready Biodegradability Prediction: YES

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.1084

MolWt| * | Molecular Weight Parameter | | -0.1437

Const| * | Equation Constant | | 0.7475

============+============================================+=========+=========

RESULT | Biowin1 (Linear Biodeg Probability) | | 0.7122

============+============================================+=========+=========

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 1.8437

MolWt| * | Molecular Weight Parameter | | -4.2877

============+============================================+=========+=========

RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.6375

============+============================================+=========+=========

A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast

A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.2983

MolWt| * | Molecular Weight Parameter | | -0.6673

Const| * | Equation Constant | | 3.1992

============+============================================+=========+=========

RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.8302

============+============================================+=========+=========

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.2691

MolWt| * | Molecular Weight Parameter | | -0.4356

Const| * | Equation Constant | | 3.8477

============+============================================+=========+=========

RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.6812

============+============================================+=========+=========

Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks

(Primary & Ultimate) 2.00 -> months 1.00 -> longer

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 1 | Methyl [-CH3] | 0.0004 | 0.0004

Frag | 15 | -CH2- [linear] | 0.0494 | 0.7412
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Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0062 | 0.0124

MolWt| * | Molecular Weight Parameter | | -0.8983

Const| * | Equation Constant | | 0.7121

============+============================================+=========+=========

RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.5679

============+============================================+=========+=========

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 1 | Methyl [-CH3] | 0.0194 | 0.0194

Frag | 15 | -CH2- [linear] | 0.4295 | 6.4424

Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0285 | 0.0570

MolWt| * | Molecular Weight Parameter | | -8.7168

============+============================================+=========+=========

RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.5812

============+============================================+=========+=========

A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable

A Probability Less Than 0.5 indicates --> NOT Readily Degradable

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 1 | Linear C4 terminal chain [CCC-CH3] | -0.3177 | -0.3177

Frag | 1 | Methyl [-CH3] | -0.0796 | -0.0796

Frag | 15 | -CH2- [linear] | 0.0260 | 0.3898

Frag | 2 | -C=CH [alkenyl hydrogen] | -0.0735 | -0.1470

Const| * | Equation Constant | | 0.8361

============+============================================+=========+=========

RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.6816

============+============================================+=========+=========

A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast

A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast

Ready Biodegradability Prediction: (YES or NO)

----------------------------------------------

Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey

model) result is "weeks" or faster (i.e. "days", "days to weeks", or

"weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then

the prediction is YES (readily biodegradable). If this condition is not

satisfied, the prediction is NO (not readily biodegradable). This method

is based on application of Bayesian analysis to ready biodegradation data

(see Help). Biowin5 and 6 also predict ready biodegradability, but for

degradation in the OECD301C test only; using data from the Chemicals

Evaluation and Research Institute Japan (CERIJ) database.

BioHCwin (v1.01) Program Results:

==============================

SMILES : CCCCCCCCC=CCCCCCCCCN(CL)

CHEM :

MOL FOR: C18 H36 CL1 N1
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MOL WT : 301.95

-------------------------- BioHCwin v1.01 Results ---------------------------

NO Estimate Possible ... Structure NOT a Hydrocarbon

(Contains atoms other than C, H or S (-S-))

AEROWIN Program (v1.00) Results:

===============================

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.0143 Pa (0.000107 mm Hg)

Log Koa (Koawin est ): 7.600

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.00021

Octanol/air (Koa) model: 9.77E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00754

Mackay model : 0.0165

Octanol/air (Koa) model: 0.000781

AOP Program (v1.92) Results:

===========================

SMILES : CCCCCCCCC=CCCCCCCCCN(CL)

CHEM :

MOL FOR: C18 H36 CL1 N1

MOL WT : 301.95

------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------

Hydrogen Abstraction = 29.8413 E-12 cm3/molecule-sec

Reaction with N, S and -OH = 0.0000 E-12 cm3/molecule-sec

Addition to Triple Bonds = 0.0000 E-12 cm3/molecule-sec

Addition to Olefinic Bonds = 56.4000 E-12 cm3/molecule-sec [Cis-isomer]

Addition to Olefinic Bonds = 64.0000 E-12 cm3/molecule-sec [Trans-isomer]

Addition to Aromatic Rings = 0.0000 E-12 cm3/molecule-sec

Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec

OVERALL OH Rate Constant = 86.2413 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 93.8413 E-12 cm3/molecule-sec [Trans-isomer]

HALF-LIFE = 1.488 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

HALF-LIFE = 1.368 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------

OVERALL OZONE Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL OZONE Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

HALF-LIFE = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

HALF-LIFE = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

NOTE: Reaction with Nitrate Radicals May Be Important!

Experimental Database: NO Structure Matches

Fraction sorbed to airborne particulates (phi):

0.012 (Junge-Pankow, Mackay avg)

0.000781 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation
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KOCWIN Program (v2.00) Results:

==============================

SMILES : CCCCCCCCC=CCCCCCCCCN(CL)

CHEM :

MOL FOR: C18 H36 CL1 N1

MOL WT : 301.95

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 9.914

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.7681

Fragment Correction(s):

1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.2127

Corrected Log Koc .................................. : 5.5553

Estimated Koc: 3.592e+005 L/kg <===========

Koc Estimate from Log Kow:

-------------------------

Log Kow (Kowwin estimate) ......................... : 7.41

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 5.0238

Fragment Correction(s):

1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0218

Corrected Log Koc .................................. : 5.0020

Estimated Koc: 1.005e+005 L/kg <===========

HYDROWIN Program (v2.00) Results:

================================

SMILES : CCCCCCCCC=CCCCCCCCCN(CL)

CHEM :

MOL FOR: C18 H36 CL1 N1

MOL WT : 301.95

--------------------------- HYDROWIN v2.00 Results ---------------------------

Hydrolyzable Function detected: Haloamines

N-halogen {F, Cl, Br, I}

Halogen in N-haloamines is formally positive (oxidation state +1).

These compounds hydrolyze in water yielding hypohalous acid (KirkOthmer, 4th ed, 5:911-913 (1993)).

BCFBAF Program (v3.01) Results:

==============================

SMILES : CCCCCCCCC=CCCCCCCCCN(CL)

CHEM :

MOL FOR: C18 H36 CL1 N1

MOL WT : 301.95
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--------------------------------- BCFBAF v3.01 --------------------------------

Summary Results:

Log BCF (regression-based estimate): 3.32 (BCF = 2.11e+003 L/kg wet-wt)

Biotransformation Half-Life (days) : 6.41 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 4.06 (BAF = 1.15e+004 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 7.41

Equation Used to Make BCF estimate:

Log BCF = -0.49 log Kow + 7.554 + Correction

Correction(s): Value

Alkyl chains (8+ -CH2- groups) -0.596

Estimated Log BCF = 3.325 (BCF = 2112 L/kg wet-wt)

===========================================================

Whole Body Primary Biotransformation Rate Estimate for Fish:

===========================================================

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341

Frag | 1 | Methyl [-CH3] | 0.2451 | 0.2451

Frag | 15 | -CH2- [linear] | 0.0242 | 0.3628

Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.1977

Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000

L Kow| * | Log Kow = 7.41 (KowWin estimate) | 0.3073 | 2.2786

MolWt| * | Molecular Weight Parameter | | -0.7743

Const| * | Equation Constant | | -1.5371

============+============================================+=========+=========

RESULT | LOG Bio Half-Life (days) | | 0.8070

RESULT | Bio Half-Life (days) | | 6.412

NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |

============+============================================+=========+=========

Biotransformation Rate Constant:

kM (Rate Constant): 0.1081 /day (10 gram fish)

kM (Rate Constant): 0.06079 /day (100 gram fish)

kM (Rate Constant): 0.03419 /day (1 kg fish)

kM (Rate Constant): 0.01922 /day (10 kg fish)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):

Estimated Log BCF (upper trophic) = 2.597 (BCF = 395.3 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 4.060 (BAF = 1.147e+004 L/kg wet-wt)

Estimated Log BCF (mid trophic) = 2.738 (BCF = 547.1 L/kg wet-wt)

Estimated Log BAF (mid trophic) = 4.532 (BAF = 3.405e+004 L/kg wet-wt)

Estimated Log BCF (lower trophic) = 2.781 (BCF = 604.3 L/kg wet-wt)

Estimated Log BAF (lower trophic) = 4.813 (BAF = 6.494e+004 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):

Estimated Log BCF (upper trophic) = 3.856 (BCF = 7176 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 7.157 (BAF = 1.435e+007 L/kg wet-wt)
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Volatilization From Water

=========================

Chemical Name:

Molecular Weight : 301.95 g/mole

Water Solubility : -----

Vapor Pressure : -----

Henry's Law Constant: 0.0158 atm-m3/mole (estimated by Bond SAR Method)

RIVER LAKE

--------- ---------

Water Depth (meters): 1 1

Wind Velocity (m/sec): 5 0.5

Current Velocity (m/sec): 1 0.05

HALF-LIFE (hours) : 1.838 165.8

HALF-LIFE (days ) : 0.07657 6.906

STP Fugacity Model: Predicted Fate in a Wastewater Treatment Facility

======================================================================

(using 10000 hr Bio P,A,S)

PROPERTIES OF:

-------------

Molecular weight (g/mol) 301.95

Aqueous solubility (mg/l) 0

Vapour pressure (Pa) 0

(atm) 0

(mm Hg) 0

Henry 's law constant (Atm-m3/mol) 0.0158

Air-water partition coefficient 0.646173

Octanol-water partition coefficient (Kow) 2.57039E+007

Log Kow 7.41

Biomass to water partition coefficient 5.14079E+006

Temperature [deg C] 25

Biodeg rate constants (h^-1),half life in biomass (h) and in 2000 mg/L MLSS (h):

-Primary tank 0.00 9999.03 10000.00

-Aeration tank 0.00 9999.03 10000.00

-Settling tank 0.00 9999.03 10000.00

STP Overall Chemical Mass Balance:

---------------------------------

g/h mol/h percent

Influent 1.00E+001 3.3E-002 100.00

Primary sludge 5.98E+000 2.0E-002 59.84

Waste sludge 3.30E+000 1.1E-002 32.97

Primary volatilization 1.27E-004 4.2E-007 0.00

Settling volatilization 2.79E-004 9.2E-007 0.00

Aeration off gas 4.50E-002 1.5E-004 0.45

Primary biodegradation 1.75E-002 5.8E-005 0.18

Settling biodegradation 4.21E-003 1.4E-005 0.04
oleylamine hydrochloride 20150623 egg.doc

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Aeration biodegradation 5.54E-002 1.8E-004 0.55

Final water effluent 5.97E-001 2.0E-003 5.97

Total removal 9.40E+000 3.1E-002 94.03

Total biodegradation 7.71E-002 2.6E-004 0.77

Level III Fugacity Model (Full-Output):

=======================================

Chem Name :

Molecular Wt: 301.95

Henry's LC : 0.0158 atm-m3/mole (Henrywin program)

Vapor Press : 2.24e-005 mm Hg (Mpbpwin program)

Liquid VP : 0.00011 mm Hg (super-cooled)

Melting Pt : 95 deg C (Mpbpwin program)

Log Kow : 7.41 (Kowwin program)

Soil Koc : 3.59e+005 (KOCWIN MCI method)

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.102 1.24 1000

Water 10.4 360 1000

Soil 50.3 720 1000

Sediment 39.2 3.24e+003 0

Fugacity Reaction Advection Reaction Advection

(atm) (kg/hr) (kg/hr) (percent) (percent)

Air 1.68e-012 1.17e+003 20.9 39.1 0.697

Water 1.98e-008 412 214 13.7 7.13

Soil 3.48e-010 993 0 33.1 0

Sediment 1.22e-008 172 16.1 5.73 0.536

Persistence Time: 684 hr

Reaction Time: 746 hr

Advection Time: 8.18e+003 hr

Percent Reacted: 91.6

Percent Advected: 8.36

Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):

Air: 1.237

Water: 360

Soil: 720

Sediment: 3240

Biowin estimate: 2.830 (weeks )

Advection Times (hr):

Air: 100

Water: 1000

Sediment: 5e+004

....